2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol

C19H20BFN2O3 — CID 163234419

IUPAC2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol
SMILESCC1(C)OB(c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)OC1(C)C
InChIInChI=1S/C19H20BFN2O3/c1-18(2)19(3,4)26-20(25-18)13-5-8-16-12(9-13)11-22-23(16)14-6-7-15(21)17(24)10-14/h5-11,24H,1-4H3
InChIKeyNCKANXRCPVEJGF-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.17
Rot. Bonds2

About 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol

2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol (PubChem CID 163234419) has the molecular formula C19H20BFN2O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol.

Molecular Properties

Compound Name2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol
PubChem CID163234419
Molecular FormulaC19H20BFN2O3
Molecular Weight354.19 g/mol
Exact Mass354.16
IUPAC Name2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol
SMILESCC1(C)OB(c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)OC1(C)C
InChIInChI=1S/C19H20BFN2O3/c1-18(2)19(3,4)26-20(25-18)13-5-8-16-12(9-13)11-22-23(16)14-6-7-15(21)17(24)10-14/h5-11,24H,1-4H3
InChIKeyNCKANXRCPVEJGF-UHFFFAOYSA-N
XLogP3.17
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol?
The IUPAC name of 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol (CID 163234419) is 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol.
What is the SMILES notation for 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol?
The canonical SMILES for 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol is CC1(C)OB(c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)OC1(C)C.
What is the InChIKey of 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol?
The InChIKey is NCKANXRCPVEJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BFN2O3/c1-18(2)19(3,4)26-20(25-18)13-5-8-16-12(9-13)11-22-23(16)14-6-7-15(21)17(24)10-14/h5-11,24H,1-4H3.
What are the key properties of 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol?
2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol has a molecular weight of 354.19 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phenol is sourced from PubChem (CID 163234419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).